(2S)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxo-N-[3-(propan-2-yloxy)propyl]pyrrolidine-2-carboxamide

• ChemBase ID: 196743
• Molecular Formular: C21H28N2O7
• Molecular Mass: 420.45622
• Monoisotopic Mass: 420.18965125
• SMILES: C1(N2[C@H](C(=O)NCCCOC(C)C)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)NCCCOC(C)C
• InChI: InChI=1S/C21H28N2O7/c1-12(2)29-11-5-10-22-19(25)14-7-9-16(24)23(14)20-13-6-8-15(27-3)18(28-4)17(13)21(26)30-20/h6,8,12,14,20H,5,7,9-11H2,1-4H3,(H,22,25)/t14-,20?/m0/s1
• InChIKey: YHLWDXDFBWTXEG-PVCZSOGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxo-N-[3-(propan-2-yloxy)propyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-(3-isopropoxypropyl)-5-oxopyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164252653
• PubChem CID: 16398848

CALCULATED PROPERTIES

• Acid pKa: 14.633217
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9040677
• LogD (pH = 7.4): 0.9040677
• Log P: 0.9040677
• Molar Refractivity: 107.1126 cm^3
• Polarizability: 41.800774 Å^3
• Polar Surface Area: 103.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds